Letter Report: Progress in developing EQ3/6 for modeling boiling processes
EQ3/6 is a software package for geochemical modeling of aqueous systems, such as water/rock or waste/water rock. It is being developed for a variety of applications in geochemical studies for the Yucca Mountain Site Characterization Project. The present focus is on development of capabilities to be used in studies of geochemical processes which will take place in the near-field environment and the altered zone of the potential repository. We have completed the first year of a planned two-year effort to develop capabilities for modeling boiling processes. These capabilities will interface with other existing and future modeling capabilities to provide a means of integrating the effects of various kinds of geochemical processes in complex systems. This year, the software has been modified to allow the formation of a generalized gas phase in a closed system for which the temperature and pressure are known (but not necessarily constant). The gas phase forms when its formation is thermodynamically favored; that is, when the system pressure is equal to the sum of the partial pressures of the gas species as computed from their equilibrium fugacities. It disappears when this sum falls below that pressure. `Boiling` is the special case in which the gas phase which forms consists mostly of water vapor. The reverse process is then `condensation.` To support calculations of boiling and condensation, we have added a capability to calculate the fugacity coefficients of gas species in the system H{sub 2}O-CO{sub 2}-CH{sub 4}-H{sub 2},-Awe{sub 2}-N{sub 2},-H{sub 2}S-NH3. This capability at present is accurate only at relatively low pressures, but is adequate for all likely repository boiling conditions. We have also modified the software to calculate changes in enthalpy (heat) and volume functions. Next year we will be extending the boiling capability to calculate the pressure or the temperature at known enthalpy. We will also add an option for open system boiling.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE Office of Civilian Radioactive Waste Management, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 311009
- Report Number(s):
- UCRL-ID-130356; ON: DE98058615
- Resource Relation:
- Other Information: PBD: 28 Aug 1995
- Country of Publication:
- United States
- Language:
- English
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